• Example saccharides
• Example non-saccharides
• RCSB Ligand Expo entries
• Saccharide entries in Ligand Expo
• Saccharide fingerprints

Submission ID: 2WA
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.50

List of identified carbohydrate fragments:

• C₃H₆O₃
  Fragment probability: 1.00
  Fragment mass: 90.0777
  Fragment main chain atoms: [31, 33, 32]
  Fragment all atoms: [31, 101, 102, 36, 108, 33, 105, 40, 32, 103, 104, 39]
  

• C₆H₁₂O₄
  Fragment probability: 0.83
  Fragment mass: 117.1228
  Fragment main chain atoms: [31, 33, 32, 39, 34]
  Fragment all atoms: [31, 101, 102, 36, 108, 33, 105, 40, 32, 103, 104, 39, 34, 106, 29, 97, 98, 27, 93, 94, 37, 109]
  

• C₆H₁₂O₄
  Fragment probability: 0.83
  Fragment mass: 117.1228
  Fragment main chain atoms: [31, 33, 40, 35]
  Fragment all atoms: [31, 101, 102, 36, 108, 33, 105, 32, 103, 104, 39, 40, 35, 107, 30, 99, 100, 28, 95, 96, 38, 110]
  

• C₄H₈O₂
  Fragment probability: 0.75
  Fragment mass: 86.089
  Fragment main chain atoms: [32, 39, 34]
  Fragment all atoms: [32, 103, 104, 39, 34, 106, 29, 97, 98, 27, 93, 94, 37, 109]
  

• C₉H₁₈O₅
  Fragment probability: 0.78
  Fragment mass: 144.16790000000003
  Fragment main chain atoms: [34, 39, 32, 33, 40, 35]
  Fragment all atoms: [34, 106, 29, 97, 98, 27, 93, 94, 37, 109, 39, 32, 103, 104, 33, 105, 31, 101, 102, 36, 108, 40, 35, 107, 30, 99, 100, 28, 95, 96, 38, 110]
  

• C₆H₁₀
  Fragment probability: 0.42
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [17, 18]
  Fragment all atoms: [17, 75, 15, 71, 72, 13, 67, 68, 18, 76, 20, 79, 80, 22, 83, 84]
  

Most similar ligands:

Citation:

• Hesam Dashti, William M. Westler, Jonathan R. Wedell, Olga V. Demler, Hamid R. Eghbalnia, John L. Markley & Samia Mora, Probabilistic identification of saccharide moieties in biomolecules and their protein complexes, Scientific Data volume 7, Article number: 210 (2020), https://doi.org/10.1038/s41597-020-0547-y, https://www.nature.com/articles/s41597-020-0547-y

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